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USnSe2S

Alexandria ALEX

Alex-ID: agm005014697 · Space group: Cmcm (#63)

Basic Information

Formula
USnSe2S
Alex-ID
agm005014697
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
280.21
ų
Cell a
4.1347
Å
Cell b
7.0618
Å
Cell c
10.0366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USnSe2S
U
2.00 · 20.0%
Sn
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.9787
eV/atom
Corrected total energy
-62.5864
eV
Raw total energy
-61.2595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
11.0820
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

USeS SnSe

Computed at

2022-08-05 02:58:20.587974

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005014697
data_agm005014697
_cell_length_a     4.13466
_cell_length_b     7.06180
_cell_length_c     10.03656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.02257
_cell_volume       280.21076
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.29060 0.58121 0.75000 1.00000
  Sn2 Sn 0.70940 0.41879 0.25000 1.00000
  Se1 Se 0.63687 0.27374 0.55177 1.00000
  Se2 Se 0.36313 0.72626 0.44823 1.00000
  Se3 Se 0.36313 0.72626 0.05177 1.00000
  Se4 Se 0.63687 0.27374 0.94823 1.00000
  S1 S 0.92362 0.84725 0.75000 1.00000
  S2 S 0.07638 0.15275 0.25000 1.00000
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